| SpectraBase Spectrum ID |
6f8K6gwH2KV |
| Name |
TG O-20:4_8:0_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Ether-linked triacylglycerol |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
800.631875800 u |
| Formula |
C53H84O5 |
| InChI |
InChI=1S/C53H84O5/c1-4-7-10-13-15-17-19-21-23-25-27-28-30-32-34-36-38-41-43-46-52(54)57-50-51(58-53(55)47-44-40-12-9-6-3)49-56-48-45-42-39-37-35-33-31-29-26-24-22-20-18-16-14-11-8-5-2/h7-8,10-11,15-18,21-24,27-29,31-32,34,38,41,51H,4-6,9,12-14,19-20,25-26,30,33,35-37,39-40,42-50H2,1-3H3/b10-7-,11-8-,17-15-,18-16-,23-21-,24-22-,28-27-,31-29-,34-32-,41-38- |
| InChIKey |
LEFZNXNIIGVTMA-YDCBQGMLNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+NH4]+ |
| SMILES |
CCCCCCCC(=O)OC(COCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
